GENERAL INFO
Title:
bitertanol_RR_CONF93_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205352
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C20H23N3O2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03145788
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03145788
Eh
Zero-point correction
0.398719
Eh
Thermal correction to Energy
0.421120
Eh
Thermal correction to Enthalpy
0.422064
Eh
Thermal correction to Gibbs Free Energy
0.345148
Eh
Sum of electronic and zero-point Energies
-1090.632739
Eh
Sum of electronic and thermal Energies
-1090.610338
Eh
Sum of electronic and thermal Enthalpies
-1090.609394
Eh
Sum of electronic and thermal Free Energies
-1090.686309
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.9377
30.7137
36.8029
54.9803
64.8982
76.5677
78.0903
97.3159
99.8553
139.8368
179.2721
195.6290
203.6056
246.9490
252.9260
267.9784
290.1977
297.2078
318.6330
324.3526
327.7997
334.6798
371.2190
381.8426
406.1089
415.6171
420.5098
426.8699
458.6645
466.8002
503.0705
531.2282
557.6009
571.2409
599.0375
629.8859
642.2285
652.1217
676.4139
698.2520
710.4816
732.0062
742.1859
777.9970
782.0120
817.6554
827.6892
849.2196
857.3698
861.8270
896.0539
900.1077
922.3580
935.2043
936.0193
944.1902
947.3063
963.1914
969.6645
975.1524
983.0600
994.9379
1008.5147
1010.5823
1015.1639
1018.3662
1035.1414
1039.8104
1046.1797
1057.5268
1064.4604
1096.7139
1103.0187
1137.2135
1151.4653
1177.0572
1202.7912
1208.6705
1214.3420
1221.1493
1232.1979
1239.1608
1253.2870
1266.2846
1296.4478
1297.7491
1303.0174
1318.3218
1325.6415
1347.8769
1353.1784
1356.8524
1366.2835
1383.7484
1395.7782
1402.8157
1425.0476
1427.5395
1437.0435
1452.5097
1473.8516
1476.0512
1479.1326
1481.3733
1481.9313
1499.0862
1502.6773
1511.8136
1514.0764
1540.8245
1543.5339
1600.2153
1616.9655
1634.3584
1642.4155
3017.1596
3021.3853
3034.3092
3068.1490
3081.8673
3084.6929
3086.8875
3089.9672
3098.1691
3113.1029
3131.7812
3164.3833
3169.7889
3177.6740
3180.0904
3182.5992
3185.4460
3192.6821
3195.2104
3209.5908
3266.4434
3272.0950
3645.0418
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03145788
Eh
Energy
Value
Units
HF
-1091.0314579
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03145788
Eh
Energy
Value
Units
HF
-1091.0314579
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10461399
Eh
Energy
Value
Units
HF
-1091.104614
Eh
Report data
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